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38 package ffx.algorithms.groovy;
39
40 import static org.junit.Assert.assertEquals;
41
42 import ffx.algorithms.dynamics.MolecularDynamicsOpenMM;
43 import ffx.algorithms.misc.AlgorithmsTest;
44 import java.util.Arrays;
45 import java.util.Collection;
46 import org.junit.Before;
47 import org.junit.Test;
48 import org.junit.runner.RunWith;
49 import org.junit.runners.Parameterized;
50 import org.junit.runners.Parameterized.Parameters;
51
52
53 @RunWith(Parameterized.class)
54 public class DynamicsOpenMMStochasticTest extends AlgorithmsTest {
55
56 private final String info;
57 private final String filename;
58 private final double endKineticEnergy;
59 private final double endPotentialEnergy;
60 private final double endTotalEnergy;
61 private final double tolerance = 5.0;
62
63 public DynamicsOpenMMStochasticTest(
64 String info,
65 String filename,
66 double endKineticEnergy,
67 double endPotentialEnergy,
68 double endTotalEnergy) {
69
70 this.info = info;
71 this.filename = filename;
72 this.endKineticEnergy = endKineticEnergy;
73 this.endPotentialEnergy = endPotentialEnergy;
74 this.endTotalEnergy = endTotalEnergy;
75 }
76
77 @Parameters
78 public static Collection<Object[]> data() {
79 return Arrays.asList(
80 new Object[][] {
81 {
82 "System OpenMM Stochastic (Starting Potential Energy = -35661.8041)",
83 "waterbox_eq.xyz",
84 11009.729434,
85 -36039.826268,
86 -25030.095644,
87 }
88 });
89 }
90
91 @Before
92 public void before() {
93 System.setProperty("platform", "omm");
94 }
95
96 @Test
97 public void testDynamicsOpenMMStochastic() {
98 if (!ffxOpenMM) {
99 return;
100 }
101
102
103 String[] args = {
104 "-n", "10",
105 "-z", "1",
106 "-t", "298.15",
107 "-i", "Stochastic",
108 "-r", "0.001",
109 getResourcePath(filename)
110 };
111 binding.setVariable("args", args);
112
113
114 Dynamics dynamics = new Dynamics(binding).run();
115 algorithmsScript = dynamics;
116
117 MolecularDynamicsOpenMM molDynOpenMM =
118 (MolecularDynamicsOpenMM) dynamics.getMolecularDynamics();
119
120
121 assertEquals(info + "End kinetic energy for OpenMM Langevin(Stochastic) integrator",
122 endKineticEnergy, molDynOpenMM.getKineticEnergy(), tolerance);
123 assertEquals(info + "End potential energy for OpenMM Langevin(Stochastic) integrator",
124 endPotentialEnergy, molDynOpenMM.getPotentialEnergy(), tolerance);
125 assertEquals(info + "End total energy for OpenMM Langevin(Stochastic) integrator",
126 endTotalEnergy, molDynOpenMM.getTotalEnergy(), tolerance);
127 }
128 }